# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:31:40 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCNC(N)=[NH2+])C(=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0MG  0MG  amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium  peptide  28  14  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0MG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0MG  N    N  NH2    0  -0.787   1.6448   2.3455   0.4868
 0MG  CA   C  CH1    0  -0.194   1.6583   0.8972   0.4754
 0MG  C2   C  C      0   0.247   2.9388   0.3919  -0.1604
 0MG  O1   O  O      0  -0.391   3.6396   1.1178  -0.8254
 0MG  C3   C  CH2    0  -0.447   0.4750   0.2291  -0.2533
 0MG  C4   C  CH2    0  -0.482  -0.8754   0.6440   0.3149
 0MG  C5   C  CH2    0  -0.268  -2.0017  -0.1387  -0.3383
 0MG  N2   N  NH1    0  -0.636  -3.2849   0.2866   0.1950
 0MG  C6   C  C      0   0.824  -4.4433  -0.2965  -0.0786
 0MG  N3   N  NH2    0  -0.815  -4.4895  -1.3628  -0.8675
 0MG  N4   N  NC2    1  -0.822  -5.5673   0.1938   0.4287
 0MG  C    C  C      0   0.343   3.3195  -1.1002   0.0505
 0MG  O    O  O      0  -0.579   2.8066  -1.6487   1.0415
 0MG  OXT  O  OC    -1  -0.580   4.1049  -1.5737  -0.7816
 0MG  H    H  HNH2   0   0.338   1.6009   2.7037  -0.4597
 0MG  H1   H  HCH1   0   0.251   1.6434   0.5496   1.5121
 0MG  H3   H  HCH2   0   0.233   0.5151   0.4787  -1.3191
 0MG  H4   H  HCH2   0   0.240   0.5747  -0.8560  -0.1790
 0MG  H5   H  HCH2   0   0.248  -0.8947   0.4705   1.3950
 0MG  H6   H  HCH2   0   0.241  -1.0404   1.7128   0.1545
 0MG  H7   H  HCH2   0   0.259  -1.9777   0.0053  -1.4223
 0MG  H8   H  HCH2   0   0.255  -1.8573  -1.2041  -0.1409
 0MG  H9   H  HNH1   0   0.426  -3.3038   1.1136   0.7711
 0MG  H10  H  HNH2   0   0.444  -3.6535  -1.8345  -1.1678
 0MG  H11  H  HNH2   0   0.434  -5.3563  -1.8525  -1.0119
 0MG  H12  H  HNC2   0   0.432  -6.4557  -0.2378   0.2398
 0MG  H13  H  HNC2   0   0.432  -5.5697   1.0319   0.9845
 0MG  H2   H  HNH2   0   0.353   0.8102   2.6754   0.9539

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0MG  N   CA   single  1.458  0.019  1.458
 0MG  N   H    single  0.860  0.020  0.860
 0MG  CA  C2   single  1.516  0.020  1.516
 0MG  CA  C3   single  1.542  0.020  1.542
 0MG  CA  H1   single  0.970  0.020  1.090
 0MG  C2  O1   double  1.208  0.020  1.208
 0MG  C2  C    single  1.554  0.020  1.554
 0MG  C3  C4   single  1.523  0.020  1.523
 0MG  C3  H3   single  0.970  0.020  1.090
 0MG  C3  H4   single  0.970  0.020  1.090
 0MG  C4  C5   single  1.519  0.020  1.519
 0MG  C4  H5   single  0.970  0.020  1.090
 0MG  C4  H6   single  0.970  0.020  1.090
 0MG  C5  N2   single  1.453  0.020  1.453
 0MG  C5  H7   single  0.970  0.020  1.090
 0MG  C5  H8   single  0.970  0.020  1.090
 0MG  N2  C6   single  1.325  0.020  1.325
 0MG  N2  H9   single  0.860  0.020  1.020
 0MG  C6  N3   single  1.327  0.020  1.327
 0MG  C6  N4   double  1.327  0.020  1.327
 0MG  N3  H10  single  0.860  0.020  1.020
 0MG  N3  H11  single  0.860  0.020  1.020
 0MG  N4  H12  single  0.860  0.020  1.020
 0MG  N4  H13  single  0.860  0.020  1.020
 0MG  C   O    deloc   1.231  0.020  1.231
 0MG  C   OXT  deloc   1.238  0.020  1.238
 0MG  N   H2   single  0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0MG  H2   N   H    106.28  3.000
 0MG  H2   N   CA   109.72  3.000
 0MG  H    N   CA   114.00  3.000
 0MG  H1   CA  C3   107.45  3.000
 0MG  H1   CA  C2   107.64  3.000
 0MG  C3   CA  C2   107.79  3.000
 0MG  H1   CA  N    108.08  3.000
 0MG  C3   CA  N    115.45  3.000
 0MG  C2   CA  N    110.15  3.000
 0MG  C    C2  O1   120.62  3.000
 0MG  C    C2  CA   118.02  3.000
 0MG  O1   C2  CA   121.35  3.000
 0MG  H4   C3  H3   106.81  3.000
 0MG  H4   C3  C4   109.04  3.000
 0MG  H3   C3  C4   109.48  3.000
 0MG  H4   C3  CA   109.16  3.000
 0MG  H3   C3  CA   109.45  3.000
 0MG  C4   C3  CA   112.72  3.000
 0MG  H6   C4  H5   107.29  3.000
 0MG  H6   C4  C5   109.19  3.000
 0MG  H5   C4  C5   109.25  3.000
 0MG  H6   C4  C3   110.21  3.000
 0MG  H5   C4  C3   109.92  3.000
 0MG  C5   C4  C3   110.90  3.000
 0MG  H8   C5  H7   107.72  3.000
 0MG  H8   C5  N2   109.61  3.000
 0MG  H7   C5  N2   110.15  3.000
 0MG  H8   C5  C4   109.06  3.000
 0MG  H7   C5  C4   110.00  3.000
 0MG  N2   C5  C4   110.25  3.000
 0MG  H9   N2  C6   117.55  3.000
 0MG  H9   N2  C5   117.80  3.000
 0MG  C6   N2  C5   124.56  3.000
 0MG  N4   C6  N3   119.64  3.000
 0MG  N4   C6  N2   119.92  3.000
 0MG  N3   C6  N2   120.44  3.000
 0MG  H11  N3  H10  116.43  3.000
 0MG  H11  N3  C6   120.43  3.000
 0MG  H10  N3  C6   121.69  3.000
 0MG  H13  N4  H12  117.35  3.000
 0MG  H13  N4  C6   121.42  3.000
 0MG  H12  N4  C6   121.19  3.000
 0MG  OXT  C   O    128.94  3.000
 0MG  OXT  C   C2   115.55  3.000
 0MG  O    C   C2   115.50  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0MG  CONST_01  N3   C6  N2  C5     0.00   0.0  0
 0MG  CONST_02  N4   C6  N2  C5   180.00   0.0  0
 0MG  CONST_03  H10  N3  C6  N2     0.00   0.0  0
 0MG  CONST_04  H11  N3  C6  N2   180.00   0.0  0
 0MG  CONST_05  H12  N4  C6  N2   180.00   0.0  0
 0MG  CONST_06  H13  N4  C6  N2     0.00   0.0  0
 0MG  CONST_07  H9   N2  C6  N3   180.00   0.0  0
 0MG  Var_01    O    C   C2  CA   -22.17  30.0  2
 0MG  Var_02    C5   C4  C3  CA  -174.41  30.0  3
 0MG  Var_03    N2   C5  C4  C3  -178.89  30.0  3
 0MG  Var_04    C6   N2  C5  C4  -173.11  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 0MG  chir_01  CA  N  C2  C3  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0MG  plan-1  CA   0.020
 0MG  plan-1  C2   0.020
 0MG  plan-1  O1   0.020
 0MG  plan-1  C    0.020
 0MG  plan-2  C5   0.020
 0MG  plan-2  N2   0.020
 0MG  plan-2  C6   0.020
 0MG  plan-2  N3   0.020
 0MG  plan-2  N4   0.020
 0MG  plan-2  H9   0.020
 0MG  plan-2  H10  0.020
 0MG  plan-2  H11  0.020
 0MG  plan-2  H12  0.020
 0MG  plan-2  H13  0.020
 0MG  plan-3  C2   0.020
 0MG  plan-3  C    0.020
 0MG  plan-3  O    0.020
 0MG  plan-3  OXT  0.020

